Publication Abstracts

Green 1981

Green, S., 1981: Theoretical study of protonated isocyanic acid. J. Phys. Chem., 85, 1676-1679, doi:10.1021/j150612a016.

Self-consistent field calculations have been performed for protonated HNCO. The most stable form is protonated at nitrogen, H2NCO+, with a planar Y-shaped structure. The energy of protonation is calculated to be 187 kcal/mol. A metastable isomer protonated at oxygen, HNCOH+, is found to be about 18 kcal/mol less stable, but with a large barrier against unimolecular rearrangement to H2NCO+. These results are in good accord with recent ion cyclotron resonance experiments. Implications for interstellar chemistry are discussed briefly.

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BibTeX Citation

@article{gr05100g,
  author={Green, S.},
  title={Theoretical study of protonated isocyanic acid},
  year={1981},
  journal={J. Phys. Chem.},
  volume={85},
  pages={1676--1679},
  doi={10.1021/j150612a016},
}

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RIS Citation

TY  - JOUR
ID  - gr05100g
AU  - Green, S.
PY  - 1981
TI  - Theoretical study of protonated isocyanic acid
JA  - J. Phys. Chem.
VL  - 85
SP  - 1676
EP  - 1679
DO  - 10.1021/j150612a016
ER  -

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